4-(4-{[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 212058
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C26H33N3O2/c1-18-4-3-9-26(2)15-24-21(14-23(18)26)22(25(30)31-24)17-28-10-12-29(13-11-28)20-7-5-19(16-27)6-8-20/h5-8,21-24H,1,3-4,9-15,17H2,2H3/t21-,22?,23?,24-,26-/m1/s1
• InChIKey: NMKXSEUZYRAJBJ-XURSCOLFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(4-{[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-octahydro-3H-naphtho[2,3-b]furan-3-yl]methyl}piperazin-1-yl)benzonitrile

登记号

• PubChem SID: 164267968
• PubChem CID: 16404227

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6426286
• LogD (pH = 7.4): 3.4161448
• Log P: 4.238632
• 摩尔折射率: 122.1657 cm^3
• 极化性: 47.42468 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds